• Formula : Sr2CuBrO2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.0235
    b = 4.0235
    c = 28.51089
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 2.4164 eV
    Direct Gap = 2.627 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Sr2 Cu O2 Br,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 574, 177 (1989)

Band structure with spin-orbit coupling